(3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid

C23H21Cl4F3N2O4 — CID 87858212

About (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid

(3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid (PubChem CID 87858212) has the molecular formula C23H21Cl4F3N2O4 and a molecular weight of 588.24 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid
• PubChem CID: 87858212
• Molecular Formula: C23H21Cl4F3N2O4
• Molecular Weight: 588.24 g/mol
• Exact Mass: 586.02
• IUPAC Name: (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid
• SMILES: CN(C[C@](CCC=O)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)O)C(=O)CC(F)(F)F
• InChI: InChI=1S/C23H21Cl4F3N2O4/c1-31(20(34)11-23(28,29)30)13-22(7-2-8-33,15-4-6-17(25)19(27)10-15)32(21(35)36)12-14-3-5-16(24)18(26)9-14/h3-6,8-10H,2,7,11-13H2,1H3,(H,35,36)/t22-/m1/s1
• InChIKey: VMWJHPSJIUHTAQ-JOCHJYFZSA-N
• XLogP: 7.07
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.24
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid?

The IUPAC name of (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid (CID 87858212) is (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid?

The canonical SMILES for (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid is CN(C[C@](CCC=O)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)O)C(=O)CC(F)(F)F.

What is the InChIKey of (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid?

The InChIKey is VMWJHPSJIUHTAQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21Cl4F3N2O4/c1-31(20(34)11-23(28,29)30)13-22(7-2-8-33,15-4-6-17(25)19(27)10-15)32(21(35)36)12-14-3-5-16(24)18(26)9-14/h3-6,8-10H,2,7,11-13H2,1H3,(H,35,36)/t22-/m1/s1.

What are the key properties of (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid?

(3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid has a molecular weight of 588.24 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 87858212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).